78 citations · 173 across the 4 of their papers we have counts for
4 papers
Sensitivity analysis for ReaxFF reparameterization using the Hilbert-Schmidt independence criterion
Michael Freitas Gustavo, Matti Hellström, Toon Verstraelen
We apply a global sensitivity method, the Hilbert-Schmidt independence criterion (HSIC), to the reparameterization of a Zn/S/H ReaxFF force field to identify the most appropriate p…
ParAMS: Parameter Optimization for Atomistic and Molecular Simulations
Leonid Komissarov, Robert Rüger, Matti Hellström +1
This work introduces ParAMS -- a versatile Python package that aims to make parameterization workflows in computational chemistry and physics more accessible, transparent and repro…
Temperature effects on the ionic conductivity in concentrated alkaline electrolyte solutions
Yunqi Shao, Matti Hellström, Are Yllö +4
Alkaline electrolyte solutions are important components in rechargeable batteries and alkaline fuel cells. As the ionic conductivity is thought to be a limiting factor in the perfo…
PiNN: A Python Library for Building Atomic Neural Networks of Molecules and Materials
Yunqi Shao, Matti Hellström, Pavlin D. Mitev +2
Atomic neural networks (ANNs) constitute a class of machine learning methods for predicting potential energy surfaces and physico-chemical properties of molecules and materials. De…